相关论文: Predicting reaction coordinates in energy landscap…
We analyze the creeping flow generated by a spherical particle moving through a viscous fluid with nematic directional order, in which momentum diffusivity is anisotropic and which opposes resistance to bending. Specifically, we provide…
With the rapidly growing number of cosmic microwave background measurements on various scales, there is real hope that the number of acceptable models for structure formation will be limited to a very few in the near future. Yet any given…
Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and post-reaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
Robotic manipulation tasks often rely on static cameras for perception, which can limit flexibility, particularly in scenarios like robotic surgery and cluttered environments where mounting static cameras is impractical. Ideally, robots…
Continuous adaptation to variable environments is crucial for the survival of living organisms. Here, we analyze how adaptation, forecasting, and resource mobilization towards a target state, termed actionability, interact to determine…
A computer program is presented aiming at the calculation of bound and continuum states, reduced transition probabilities, phase-shifts, photo-disintegration cross sections, radiative capture cross sections, and astrophysical S-factors, for…
A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias…
Learning priors on trajectory distributions can help accelerate robot motion planning optimization. Given previously successful plans, learning trajectory generative models as priors for a new planning problem is highly desirable. Prior…
We compare and contrast the effectiveness of a set of adaptive and non-adaptive algorithms for isotope identification based on gamma-ray spectra. One dimensional energy spectra are simulated for a variety of dwell-times and source to…
Protein structure prediction (PSP) is computationally a very challenging problem. The challenge largely comes from the fact that the energy function that needs to be minimised in order to obtain the native structure of a given protein is…
We consider two volume-surface reaction-diffusion systems arising from cell biology. The first system describes the localisation of the protein Lgl in the asymmetric division of Drosophila SOP stem cells, while the second system models the…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
The use of the isoconfigurational ensemble to explore structure-dynamic correlations in supercooled liquids is examined. The statistical error of the dynamic propensity and its spatial distribution are determined. The authors present the…
Energy loss in anisotropic hot dense QGP in external magnetic field is studied within holographic approach. Energy loss is calculated by estimation of behaviour of the spatial Wilson loops using the effective potential technique. We examine…
The surprising manifestation of collectivity in small collision systems, such as nucleon-nucleon and nucleon-nucleus collisions, is perhaps even more striking when discussed at higher momenta. In larger systems, high-$p_T$ elliptic…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Large time dynamics of reaction-diffusion systems modeling some irreversible reaction networks are investigated. Depending on initial masses, these networks possibly possess boundary equilibria, where some of the chemical concentrations are…
We employ a general spectral approach based on the Steklov eigenbasis to describe imperfect diffusion-controlled reactions on bounded reactive targets in three dimensions. The steady-state concentration and the total diffusive flux onto the…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…